chempirical

Carthamus

C43H42O22CAS 36338-96-2910.79 g/mol

Open in Covalent MOL file
OHOHOHOOHOHOHOHOOHOOOHOHOHOHOOHOHOHOO
AlcoholAlkeneEtherKetonePhenol

Properties

Molecular formula
C43H42O22
Molar mass
910.79 g/mol
Exact mass
910.2168 Da
logP
-3.79Crippen estimate
Polar surface area
407.3 Ų
H-bond donors / acceptors
15 / 22
Rotatable bonds
11
Stereocentres
S, R, R, S, S, R, S, R, R, S, S, Rin SMILES atom order
Double bonds
E, Z, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
36338-96-2
SMILES
O=C(/C=C/c1ccc(O)cc1)C1=C(O)[C@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C(/C=C2/C(=O)C(C(=O)/C=C/c3ccc(O)cc3)=C(O)[C@@](O)([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)C1=O
InChIKey
WLYGSPLCNKYESI-RSUQVHIMSA-N
InChI
InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 4-Cyclohexene-1,3-dione, 6-β-D-glucopyranosyl-2-[[(3S)-3-β-D-glucopyranosyl-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-6-oxo-1,4-cyclohexadien-1-yl]methylene]-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-, (2Z,6S)-
  • 4-Cyclohexene-1,3-dione, 6-β-D-glucopyranosyl-2-[[3-β-D-glucopyranosyl-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-1,4-cyclohexadien-1-yl]methylene]-5,6-dihydroxy-4-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-, [S-(R*,R*)]-
  • 4-Cyclohexene-1,3-dione, 6-β-D-glucopyranosyl-2-[[(3S)-3-β-D-glucopyranosyl-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-1,4-cyclohexadien-1-yl]methylene]-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-, (2Z,6S)-
  • (2Z,6S)-6-β-D-Glucopyranosyl-2-[[(3S)-3-β-D-glucopyranosyl-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-6-oxo-1,4-cyclohexadien-1-yl]methylene]-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-4-cyclohexene-1,3-dione
  • Carthamin
  • C.I. Natural red 26
  • Liofresh red CR
  • Natural red 26
  • Carthamus (dye)
  • Safflower red
  • Carthamus red AP

Work with Carthamus

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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